Information card for entry 4108017

Structure parameters

• Formula: C9 H10 F2 N2 O4
• Calculated formula: C9 H10 F2 N2 O4
• SMILES: N1(C(=O)NC(=O)C=C1)[C@H]1O[C@H]([C@@H]([C@H]1F)F)CO
• Title of publication: Comprehensive Structural Studies of 2',3'-Difluorinated Nucleosides: Comparison of Theory, Solution, and Solid State
• Authors of publication: Joseph J. Barchi; Rajeshri G. Karki; Marc C. Nicklaus; Maqbool A. Siddiqui; Clifford George; Igor A. Mikhailopulo; Victor E. Marquez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9048 - 9057
• a: 6.1711 ± 0.0007 Å
• b: 6.6959 ± 0.0008 Å
• c: 24.683 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No